<i>Ab initio</i> calculation of structural, electronic and magnetic properties and hyperfine parameters at the Fe sites of pristine ZnFe₂O₄

In this work we present an ab initio study of structural, electronic, magnetic and hyperfine properties of pristine Zn-ferrite (ZnFe₂O₄, ZFO). Density Functional Theory calculations were performed using the Full-Potential Linearized Augmented Plane Waves (FPLAPW) method in the framework of the Gener...

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Detalles Bibliográficos
Autores principales: Melo Quintero, Jhon Jaither, Rodríguez Torres, Claudia Elena, Errico, Leonardo Antonio
Formato: Articulo
Lenguaje:Inglés
Publicado: 2018
Materias:
Ciencias Exactas
ZFO
Magnetic behavior
Electronic structure
Spin configuration
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/125218
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-125218
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
ZFO
Magnetic behavior
Electronic structure
Spin configuration
spellingShingle Ciencias Exactas
ZFO
Magnetic behavior
Electronic structure
Spin configuration
Melo Quintero, Jhon Jaither
Rodríguez Torres, Claudia Elena
Errico, Leonardo Antonio
<i>Ab initio</i> calculation of structural, electronic and magnetic properties and hyperfine parameters at the Fe sites of pristine ZnFe₂O₄
topic_facet Ciencias Exactas
ZFO
Magnetic behavior
Electronic structure
Spin configuration
description In this work we present an ab initio study of structural, electronic, magnetic and hyperfine properties of pristine Zn-ferrite (ZnFe₂O₄, ZFO). Density Functional Theory calculations were performed using the Full-Potential Linearized Augmented Plane Waves (FPLAPW) method in the framework of the Generalized Gradient (GGA) and the GGA+U approximations. In order to discuss the magnetic ordering and the electronic structure of the system we considered different spin arrangements. We found that ZFO presents an energy landscape characterized by a large number of metastable states separated by an energy barrier of about K<sub>B</sub>T<sub>F</sub>, being K<sub>B</sub> the Boltzmann constant and T<sub>F</sub> the freezing temperature, indicating that ZFO can be described as an spin-glass system at low temperature (<10.5 K). Our calculations also support the picture that below 10.5 K small ferromagnetic spin-clusters (short-range interactions) surrounded by similar spin-clusters with opposite spin orientations (long-range interactions) coexist. Finally, our calculations predict a band gap of normal ZFO of 2.2 eV and successfully describe the hyperfine properties (isomer shift, magnetic hyperfine field and electric field gradient tensor) at the Fe sites that are seen by Mossbauer Spectroscopy (MS) at 4.2 and 300 K. This comparison enables us to characterize the local spin structure around Fe atoms and to explain the origin of the two hyperfine interactions experimentally observed, giving support to the coexistence of short- and a long-range order below 10.5 K.
format Articulo
Articulo
author Melo Quintero, Jhon Jaither
Rodríguez Torres, Claudia Elena
Errico, Leonardo Antonio
author_facet Melo Quintero, Jhon Jaither
Rodríguez Torres, Claudia Elena
Errico, Leonardo Antonio
author_sort Melo Quintero, Jhon Jaither
title <i>Ab initio</i> calculation of structural, electronic and magnetic properties and hyperfine parameters at the Fe sites of pristine ZnFe₂O₄
title_short <i>Ab initio</i> calculation of structural, electronic and magnetic properties and hyperfine parameters at the Fe sites of pristine ZnFe₂O₄
title_full <i>Ab initio</i> calculation of structural, electronic and magnetic properties and hyperfine parameters at the Fe sites of pristine ZnFe₂O₄
title_fullStr <i>Ab initio</i> calculation of structural, electronic and magnetic properties and hyperfine parameters at the Fe sites of pristine ZnFe₂O₄
title_full_unstemmed <i>Ab initio</i> calculation of structural, electronic and magnetic properties and hyperfine parameters at the Fe sites of pristine ZnFe₂O₄
title_sort <i>ab initio</i> calculation of structural, electronic and magnetic properties and hyperfine parameters at the fe sites of pristine znfe₂o₄
publishDate 2018
url http://sedici.unlp.edu.ar/handle/10915/125218
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AT rodrigueztorresclaudiaelena iabinitioicalculationofstructuralelectronicandmagneticpropertiesandhyperfineparametersatthefesitesofpristineznfe2o4
AT erricoleonardoantonio iabinitioicalculationofstructuralelectronicandmagneticpropertiesandhyperfineparametersatthefesitesofpristineznfe2o4
bdutipo_str Repositorios
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